CID 93558

Purine, 6-(benzylthio)-

Structural Information

Molecular Formula
C12H10N4S
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C12H10N4S/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8H,6H2,(H,13,14,15,16)
InChIKey
ULIQGBPQLPCTAJ-UHFFFAOYSA-N
Compound name
6-benzylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

55
Patents

242.06262 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06990 149.8
[M+Na]+ 265.05184 161.5
[M-H]- 241.05534 151.8
[M+NH4]+ 260.09644 164.9
[M+K]+ 281.02578 154.9
[M+H-H2O]+ 225.05988 141.4
[M+HCOO]- 287.06082 165.5
[M+CH3COO]- 301.07647 161.8
[M+Na-2H]- 263.03729 155.9
[M]+ 242.06207 152.3
[M]- 242.06317 152.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.